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ASINEX-ZINC04139492

 MMsINC code: MMs00309933
Type: Neutral
Formula: C13H12N4OS2
SMILES:   s1c(-c2nc(sc2)Nc2cc(O)ccc2)c(nc1N)C
InChI:   InChI=1/C13H12N4OS2/c1-7-11(20-12(14)15-7)10-6-19-13(17-10)16-8-3-2-4-9(18)5-8/h2-6,18H,1H3,(H2,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=57.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.398 g/mol  logS: -3.98424  SlogP: 3.60642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160962  Sterimol/B1: 2.36418  Sterimol/B2: 2.55448  Sterimol/B3: 3.18274
  Sterimol/B4: 6.26706  Sterimol/L: 16.921 
 
 Surface and Volume Properties
  Accessible surface: 510.548  Positive charged surface: 297.867  Negative charged surface: 212.681  Volume: 264.75
  Hydrophobic surface: 323.866  Hydrophilic surface: 186.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.